Guo, Huimin and Dang, Can and Zhao, Jianzhang and Dick, Bernhard (2019) Lighting the Flavin Decorated Ruthenium(II) Polyimine Complexes: A Theoretical Investigation. INORGANIC CHEMISTRY, 58 (13). pp. 8486-8493. ISSN 0020-1669, 1520-510X
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The emission properties of a series of flavin (FL) decorated Ru (II) polyimine complexes were investigated by extensive time-dependent (TD) density functional theory (DFT) and DFT based calculations. We attributed the moderate emission properties of FL decorated Ru(II) polyimine complex (Ru-1), such as triplet lifetime and luminescence quantum yield, to the dominant fast nonradiative decay due to the small adiabatic energy gap between the ground state and the lowest lying triplet state (Delta E-ad) and the slow radiative decay owing to the ligand localized triplet ((IL)-I-3) nature of the emissive state. Electron withdrawing groups such as F and Cl were attached to the FL moiety of Ru-1 to alter Delta E-ad. Both the radiative and nonradiative decay rates were found to be sensitive to Delta E-ad and may result in a drastic change of the photophysical properties of the Ru(II) complexes. Specifically, substitution with F leads to an increase in the Delta E-ad from 1.85 to 1.93 eV, resulting in a nearly doubled phosphorescent quantum yield and triplet lifetime with respect to Ru-1. These findings are vital for the rational design of phosphorescent transition metal complexes.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | TRANSITION-METAL-COMPLEXES; QUADRATIC RESPONSE FUNCTIONS; TRIPLET EXCITED-STATE; UP-CONVERSION; SPIN-ORBIT; QUANTUM EFFICIENCY; STRONG ABSORPTION; MOLECULAR DESIGN; VISIBLE-LIGHT; LOW-POWER; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 Apr 2020 11:51 |
| Last Modified: | 07 Apr 2020 11:51 |
| URI: | https://pred.uni-regensburg.de/id/eprint/26745 |
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